CID 135959511

68771-66-4

Structural Information

Molecular Formula
C33H31N8O3
SMILES
CC1=CC(=NC(=N)N1C)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C
InChI
InChI=1S/C33H30N8O3/c1-21-19-29(39-33(34)41(21)3)35-25-14-16-27(17-15-25)37-31(43)23-8-6-22(7-9-23)30(42)36-26-12-10-24(11-13-26)32(44)38-28-5-4-18-40(2)20-28/h4-20H,1-3H3,(H4-,34,35,36,37,38,39,42,43,44)/p+1
InChIKey
NJIFRKUFHFOOHO-UHFFFAOYSA-O
Compound name
4-N-[4-[(2-imino-1,6-dimethylpyrimidin-4-yl)amino]phenyl]-1-N-[4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.2519 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.25918 240.7
[M+Na]+ 610.24112 255.9
[M+NH4]+ 605.28572 244.2
[M+K]+ 626.21506 249.3
[M-H]- 586.24462 252.3
[M+Na-2H]- 608.22657 252.8
[M]+ 587.25135 246.1
[M]- 587.25245 246.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.